REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2avk_1_A DATA FIRST_RESID 4 DATA SEQUENCE DVLVKWSEDL ANLPSIDTQH KRLVDYINDL YRAARRRDMD KAREVFDALK DATA SEQUENCE NYAVEHFGYE ERLFADYAYP EATRHKEIHR RFVETVLKWE KQLAAGDPEV DATA SEQUENCE VMTTLRGLVD WLVNHIMKED KKYEAYLRER GVS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.352 176.300 0.087 0.000 2.045 4 D CA 0.000 54.038 54.000 0.064 0.000 0.868 4 D CB 0.000 40.824 40.800 0.040 0.000 0.688 5 V N 0.362 120.310 119.914 0.057 0.000 3.074 5 V HA 0.614 4.738 4.120 0.007 0.000 0.314 5 V C 0.771 176.833 176.094 -0.053 0.000 1.117 5 V CA -0.815 61.513 62.300 0.046 0.000 1.014 5 V CB 1.819 33.666 31.823 0.039 0.000 1.057 5 V HN 0.288 nan 8.190 nan 0.000 0.438 6 L N 2.659 123.794 121.223 -0.147 0.000 2.127 6 L HA 0.418 4.763 4.340 0.007 0.000 0.203 6 L C 0.581 177.362 176.870 -0.148 0.000 1.080 6 L CA 1.713 56.359 54.840 -0.322 0.000 0.768 6 L CB 0.384 42.121 42.059 -0.536 0.000 0.924 6 L HN 0.612 nan 8.230 nan 0.000 0.444 7 V N 1.439 121.316 119.914 -0.062 0.000 2.407 7 V HA 0.341 4.465 4.120 0.007 0.000 0.291 7 V C -0.161 175.951 176.094 0.030 0.000 1.018 7 V CA -0.934 61.355 62.300 -0.018 0.000 0.842 7 V CB 1.219 33.048 31.823 0.011 0.000 0.996 7 V HN 0.111 nan 8.190 nan 0.000 0.426 8 K N 3.329 123.742 120.400 0.022 0.000 2.098 8 K HA 0.283 4.607 4.320 0.007 0.000 0.261 8 K C -0.411 176.250 176.600 0.101 0.000 0.987 8 K CA -0.604 55.724 56.287 0.068 0.000 0.916 8 K CB 1.677 34.200 32.500 0.039 0.000 1.039 8 K HN 0.739 nan 8.250 nan 0.000 0.455 9 W N 4.375 125.668 121.300 -0.011 0.000 2.481 9 W HA 0.044 4.709 4.660 0.009 0.000 0.320 9 W C -0.475 176.041 176.519 -0.005 0.000 1.209 9 W CA -0.149 57.193 57.345 -0.005 0.000 1.400 9 W CB 0.388 29.848 29.460 -0.001 0.000 1.361 9 W HN 0.556 nan 8.180 nan 0.000 0.456 10 S N 3.598 119.049 115.700 -0.415 0.000 2.616 10 S HA 0.152 4.627 4.470 0.007 0.000 0.277 10 S C 0.907 175.267 174.600 -0.401 0.000 1.234 10 S CA -0.612 57.416 58.200 -0.288 0.000 1.028 10 S CB 2.034 65.098 63.200 -0.226 0.000 0.988 10 S HN 0.507 nan 8.310 nan 0.000 0.522 11 E N 1.504 121.616 120.200 -0.146 0.000 2.265 11 E HA -0.142 4.212 4.350 0.007 0.000 0.196 11 E C 1.096 177.630 176.600 -0.111 0.000 0.996 11 E CA 1.192 57.554 56.400 -0.062 0.000 0.832 11 E CB -0.431 29.275 29.700 0.011 0.000 0.756 11 E HN 0.908 nan 8.360 nan 0.000 0.491 12 D N -0.262 120.037 120.400 -0.169 0.000 2.363 12 D HA -0.099 4.545 4.640 0.007 0.000 0.226 12 D C 1.638 177.812 176.300 -0.209 0.000 1.020 12 D CA 0.197 54.106 54.000 -0.150 0.000 0.892 12 D CB -0.407 40.314 40.800 -0.132 0.000 0.900 12 D HN 0.226 nan 8.370 nan 0.000 0.531 13 L N -0.099 120.905 121.223 -0.366 0.000 2.477 13 L HA 0.276 4.620 4.340 0.007 0.000 0.220 13 L C 1.305 178.088 176.870 -0.145 0.000 1.106 13 L CA -0.165 54.404 54.840 -0.453 0.000 0.851 13 L CB -0.242 41.166 42.059 -1.086 0.000 0.994 13 L HN -0.031 nan 8.230 nan 0.000 0.462 14 A N 1.023 123.852 122.820 0.014 0.000 2.561 14 A HA 0.107 4.431 4.320 0.007 0.000 0.234 14 A C 0.186 177.885 177.584 0.190 0.000 1.055 14 A CA 0.567 52.760 52.037 0.260 0.000 0.756 14 A CB 0.145 19.277 19.000 0.220 0.000 0.986 14 A HN 0.405 nan 8.150 nan 0.000 0.505 15 N N 0.382 119.231 118.700 0.249 0.000 3.649 15 N HA 0.379 5.123 4.740 0.007 0.000 0.342 15 N C -0.743 174.876 175.510 0.180 0.000 1.609 15 N CA -0.595 52.573 53.050 0.196 0.000 0.692 15 N CB 0.258 38.903 38.487 0.263 0.000 2.712 15 N HN 0.517 nan 8.380 nan 0.000 0.598 16 L N 2.107 123.446 121.223 0.192 0.000 2.461 16 L HA 0.172 4.516 4.340 0.007 0.000 0.272 16 L C -1.344 175.596 176.870 0.118 0.000 1.197 16 L CA -1.081 53.845 54.840 0.143 0.000 0.836 16 L CB 0.296 42.447 42.059 0.152 0.000 1.105 16 L HN 0.500 nan 8.230 nan 0.000 0.477 17 P HA -0.224 nan 4.420 nan 0.000 0.215 17 P C 1.693 179.012 177.300 0.031 0.000 1.163 17 P CA 1.783 64.910 63.100 0.046 0.000 0.894 17 P CB 0.126 31.844 31.700 0.030 0.000 0.791 18 S N -1.081 114.650 115.700 0.051 0.000 2.368 18 S HA -0.151 4.324 4.470 0.007 0.000 0.225 18 S C 2.003 176.617 174.600 0.022 0.000 1.030 18 S CA 1.206 59.431 58.200 0.043 0.000 0.999 18 S CB -1.527 61.748 63.200 0.125 0.000 0.844 18 S HN -0.084 nan 8.310 nan 0.000 0.459 19 I N 2.979 123.603 120.570 0.090 0.000 2.226 19 I HA -0.135 4.039 4.170 0.007 0.000 0.245 19 I C 1.995 178.059 176.117 -0.088 0.000 1.100 19 I CA 1.444 62.768 61.300 0.040 0.000 1.374 19 I CB -1.506 36.587 38.000 0.156 0.000 1.057 19 I HN 0.257 nan 8.210 nan 0.000 0.413 20 D N 0.543 120.960 120.400 0.027 0.000 2.149 20 D HA -0.160 4.485 4.640 0.007 0.000 0.198 20 D C 2.257 178.485 176.300 -0.119 0.000 0.990 20 D CA 1.933 55.956 54.000 0.038 0.000 0.839 20 D CB -0.227 40.595 40.800 0.037 0.000 0.948 20 D HN 0.416 nan 8.370 nan 0.000 0.460 21 T N -1.630 112.856 114.554 -0.112 0.000 2.833 21 T HA -0.162 4.193 4.350 0.007 0.000 0.269 21 T C 1.791 176.437 174.700 -0.090 0.000 1.054 21 T CA 1.016 63.034 62.100 -0.136 0.000 1.135 21 T CB -0.191 68.612 68.868 -0.109 0.000 0.869 21 T HN 0.204 nan 8.240 nan 0.000 0.466 22 Q N -0.020 119.754 119.800 -0.042 0.000 2.123 22 Q HA 0.004 4.349 4.340 0.007 0.000 0.196 22 Q C 2.293 178.368 176.000 0.125 0.000 0.958 22 Q CA 1.173 57.034 55.803 0.096 0.000 0.841 22 Q CB -0.249 28.527 28.738 0.063 0.000 0.915 22 Q HN 0.782 nan 8.270 nan 0.000 0.455 23 H N 0.395 119.492 119.070 0.045 0.000 2.421 23 H HA -0.089 4.472 4.556 0.008 0.000 0.298 23 H C 2.093 177.528 175.328 0.178 0.000 1.087 23 H CA 0.856 56.998 56.048 0.156 0.000 1.330 23 H CB 0.301 30.300 29.762 0.395 0.000 1.388 23 H HN -0.047 nan 8.280 nan 0.000 0.526 24 K N 1.153 121.570 120.400 0.027 0.000 2.057 24 K HA -0.095 4.230 4.320 0.007 0.000 0.206 24 K C 2.101 178.627 176.600 -0.124 0.000 1.050 24 K CA 0.950 57.113 56.287 -0.206 0.000 0.935 24 K CB 0.070 32.258 32.500 -0.521 0.000 0.715 24 K HN 0.056 nan 8.250 nan 0.000 0.439 25 R N 0.321 120.715 120.500 -0.177 0.000 2.081 25 R HA -0.079 4.265 4.340 0.007 0.000 0.235 25 R C 2.352 178.494 176.300 -0.264 0.000 1.131 25 R CA 1.432 57.296 56.100 -0.394 0.000 0.960 25 R CB -0.817 29.077 30.300 -0.677 0.000 0.856 25 R HN 0.290 nan 8.270 nan 0.000 0.436 26 L N 0.196 121.443 121.223 0.040 0.000 2.046 26 L HA -0.156 4.188 4.340 0.007 0.000 0.208 26 L C 2.510 179.495 176.870 0.191 0.000 1.077 26 L CA 0.964 55.941 54.840 0.229 0.000 0.747 26 L CB -0.488 41.735 42.059 0.275 0.000 0.896 26 L HN -0.053 nan 8.230 nan 0.000 0.432 27 V N -0.340 119.675 119.914 0.169 0.000 2.343 27 V HA -0.281 3.843 4.120 0.007 0.000 0.247 27 V C 2.086 178.233 176.094 0.089 0.000 1.051 27 V CA 1.798 64.198 62.300 0.167 0.000 1.036 27 V CB -0.527 31.457 31.823 0.268 0.000 0.654 27 V HN 0.428 nan 8.190 nan 0.000 0.451 28 D N -0.875 119.512 120.400 -0.020 0.000 2.117 28 D HA -0.179 4.465 4.640 0.007 0.000 0.197 28 D C 2.053 178.311 176.300 -0.070 0.000 0.987 28 D CA 1.534 55.469 54.000 -0.107 0.000 0.829 28 D CB -0.325 40.311 40.800 -0.275 0.000 0.961 28 D HN 0.568 nan 8.370 nan 0.000 0.460 29 Y N 0.696 120.980 120.300 -0.026 0.000 2.181 29 Y HA -0.117 4.437 4.550 0.007 0.000 0.288 29 Y C 2.507 178.433 175.900 0.043 0.000 1.146 29 Y CA 0.336 58.428 58.100 -0.013 0.000 1.164 29 Y CB -0.072 38.364 38.460 -0.041 0.000 0.982 29 Y HN -0.054 nan 8.280 nan 0.000 0.515 30 I N 0.092 120.798 120.570 0.226 0.000 2.226 30 I HA -0.348 3.826 4.170 0.007 0.000 0.245 30 I C 1.790 178.010 176.117 0.172 0.000 1.100 30 I CA 1.192 62.603 61.300 0.184 0.000 1.374 30 I CB -0.400 37.694 38.000 0.156 0.000 1.057 30 I HN 0.334 nan 8.210 nan 0.000 0.413 31 N N 0.751 119.535 118.700 0.139 0.000 2.244 31 N HA -0.160 4.584 4.740 0.007 0.000 0.183 31 N C 1.367 176.979 175.510 0.171 0.000 1.016 31 N CA 1.242 54.383 53.050 0.151 0.000 0.866 31 N CB -0.380 38.165 38.487 0.096 0.000 0.980 31 N HN 0.368 nan 8.380 nan 0.000 0.430 32 D N 0.780 121.259 120.400 0.131 0.000 2.144 32 D HA -0.099 4.545 4.640 0.007 0.000 0.200 32 D C 2.055 178.430 176.300 0.126 0.000 0.978 32 D CA 0.336 54.404 54.000 0.113 0.000 0.833 32 D CB -0.180 40.689 40.800 0.115 0.000 0.961 32 D HN 0.125 nan 8.370 nan 0.000 0.470 33 L N 0.250 121.571 121.223 0.164 0.000 2.046 33 L HA -0.178 4.167 4.340 0.007 0.000 0.208 33 L C 2.270 179.220 176.870 0.133 0.000 1.077 33 L CA 1.463 56.393 54.840 0.151 0.000 0.747 33 L CB -0.873 41.298 42.059 0.185 0.000 0.896 33 L HN 0.005 nan 8.230 nan 0.000 0.432 34 Y N 0.419 120.749 120.300 0.050 0.000 2.145 34 Y HA -0.239 4.315 4.550 0.007 0.000 0.286 34 Y C 2.669 178.583 175.900 0.023 0.000 1.145 34 Y CA 1.889 60.007 58.100 0.030 0.000 1.148 34 Y CB -0.264 38.214 38.460 0.030 0.000 0.981 34 Y HN 0.128 nan 8.280 nan 0.000 0.507 35 R N -0.040 120.420 120.500 -0.068 0.000 2.096 35 R HA -0.152 4.192 4.340 0.007 0.000 0.235 35 R C 2.482 178.694 176.300 -0.147 0.000 1.127 35 R CA 1.133 57.139 56.100 -0.158 0.000 0.968 35 R CB -0.638 29.660 30.300 -0.003 0.000 0.861 35 R HN 0.472 nan 8.270 nan 0.000 0.440 36 A N 1.195 123.974 122.820 -0.070 0.000 1.898 36 A HA -0.069 4.256 4.320 0.007 0.000 0.216 36 A C 2.364 179.897 177.584 -0.085 0.000 1.181 36 A CA 1.560 53.567 52.037 -0.050 0.000 0.620 36 A CB -0.522 18.478 19.000 -0.001 0.000 0.819 36 A HN 0.381 nan 8.150 nan 0.000 0.442 37 A N -0.293 122.461 122.820 -0.110 0.000 1.898 37 A HA -0.149 4.175 4.320 0.007 0.000 0.216 37 A C 2.239 179.719 177.584 -0.173 0.000 1.181 37 A CA 1.666 53.632 52.037 -0.117 0.000 0.620 37 A CB -0.486 18.459 19.000 -0.092 0.000 0.819 37 A HN 0.545 nan 8.150 nan 0.000 0.442 38 R N -0.403 119.911 120.500 -0.309 0.000 2.120 38 R HA -0.059 4.285 4.340 0.007 0.000 0.234 38 R C 1.963 178.163 176.300 -0.167 0.000 1.123 38 R CA 1.330 57.245 56.100 -0.308 0.000 0.975 38 R CB -0.174 29.823 30.300 -0.505 0.000 0.866 38 R HN 0.470 nan 8.270 nan 0.000 0.446 39 R N -0.273 120.146 120.500 -0.136 0.000 2.299 39 R HA 0.034 4.379 4.340 0.007 0.000 0.197 39 R C 0.337 176.600 176.300 -0.062 0.000 0.971 39 R CA 0.283 56.334 56.100 -0.082 0.000 1.030 39 R CB 0.123 30.385 30.300 -0.064 0.000 0.932 39 R HN 0.038 nan 8.270 nan 0.000 0.477 40 R N 1.295 121.755 120.500 -0.068 0.000 3.531 40 R HA -0.161 4.184 4.340 0.007 0.000 0.280 40 R C -1.344 174.934 176.300 -0.038 0.000 1.130 40 R CA 0.818 56.889 56.100 -0.049 0.000 0.757 40 R CB -1.932 28.344 30.300 -0.040 0.000 1.218 40 R HN 0.147 nan 8.270 nan 0.000 0.454 41 D N -0.164 120.213 120.400 -0.039 0.000 2.505 41 D HA 0.144 4.789 4.640 0.007 0.000 0.242 41 D C 1.008 177.296 176.300 -0.021 0.000 1.136 41 D CA -0.410 53.575 54.000 -0.026 0.000 0.954 41 D CB 0.558 41.345 40.800 -0.022 0.000 1.002 41 D HN 0.225 nan 8.370 nan 0.000 0.512 42 M N 1.914 121.502 119.600 -0.021 0.000 2.159 42 M HA -0.113 4.371 4.480 0.007 0.000 0.263 42 M C 1.013 177.308 176.300 -0.009 0.000 1.063 42 M CA 1.517 56.805 55.300 -0.020 0.000 1.110 42 M CB -0.063 32.523 32.600 -0.024 0.000 1.374 42 M HN 0.154 nan 8.290 nan 0.000 0.411 43 D N -0.222 120.175 120.400 -0.005 0.000 2.104 43 D HA -0.192 4.452 4.640 0.007 0.000 0.194 43 D C 1.944 178.251 176.300 0.013 0.000 0.994 43 D CA 1.346 55.347 54.000 0.003 0.000 0.830 43 D CB -0.303 40.498 40.800 0.002 0.000 0.959 43 D HN 0.258 nan 8.370 nan 0.000 0.452 44 K N 1.024 121.430 120.400 0.011 0.000 2.057 44 K HA 0.015 4.339 4.320 0.007 0.000 0.206 44 K C 1.815 178.436 176.600 0.036 0.000 1.050 44 K CA 1.364 57.664 56.287 0.021 0.000 0.935 44 K CB -0.511 31.997 32.500 0.013 0.000 0.715 44 K HN 0.013 nan 8.250 nan 0.000 0.439 45 A N 0.962 123.797 122.820 0.026 0.000 1.883 45 A HA -0.188 4.136 4.320 0.007 0.000 0.217 45 A C 2.154 179.783 177.584 0.075 0.000 1.186 45 A CA 1.872 53.934 52.037 0.041 0.000 0.624 45 A CB -0.526 18.478 19.000 0.006 0.000 0.822 45 A HN 0.383 nan 8.150 nan 0.000 0.444 46 R N -0.446 120.083 120.500 0.049 0.000 2.092 46 R HA -0.106 4.238 4.340 0.007 0.000 0.231 46 R C 2.115 178.479 176.300 0.106 0.000 1.119 46 R CA 1.510 57.653 56.100 0.072 0.000 0.970 46 R CB -0.280 30.038 30.300 0.030 0.000 0.864 46 R HN 0.694 nan 8.270 nan 0.000 0.440 47 E N 0.054 120.296 120.200 0.070 0.000 2.072 47 E HA -0.139 4.215 4.350 0.007 0.000 0.191 47 E C 2.005 178.638 176.600 0.055 0.000 0.985 47 E CA 1.239 57.673 56.400 0.056 0.000 0.801 47 E CB 0.066 29.791 29.700 0.042 0.000 0.750 47 E HN 0.086 nan 8.360 nan 0.000 0.452 48 V N 0.883 120.844 119.914 0.079 0.000 2.358 48 V HA -0.227 3.897 4.120 0.007 0.000 0.246 48 V C 1.969 178.075 176.094 0.020 0.000 1.047 48 V CA 1.581 63.927 62.300 0.077 0.000 1.035 48 V CB -0.446 31.453 31.823 0.127 0.000 0.658 48 V HN 0.234 nan 8.190 nan 0.000 0.452 49 F N 1.524 121.452 119.950 -0.037 0.000 2.171 49 F HA -0.208 4.324 4.527 0.007 0.000 0.300 49 F C 2.144 177.895 175.800 -0.081 0.000 1.090 49 F CA 2.125 60.096 58.000 -0.048 0.000 1.293 49 F CB -0.282 38.707 39.000 -0.019 0.000 1.013 49 F HN 0.296 nan 8.300 nan 0.000 0.486 50 D N -0.068 120.360 120.400 0.046 0.000 2.117 50 D HA -0.192 4.452 4.640 0.007 0.000 0.197 50 D C 2.228 178.418 176.300 -0.183 0.000 0.987 50 D CA 1.470 55.449 54.000 -0.035 0.000 0.829 50 D CB -0.245 40.569 40.800 0.024 0.000 0.961 50 D HN 0.285 nan 8.370 nan 0.000 0.460 51 A N 0.183 122.865 122.820 -0.230 0.000 1.930 51 A HA -0.069 4.255 4.320 0.007 0.000 0.217 51 A C 2.313 179.472 177.584 -0.707 0.000 1.175 51 A CA 1.065 52.879 52.037 -0.372 0.000 0.627 51 A CB -0.911 17.899 19.000 -0.317 0.000 0.815 51 A HN 0.435 nan 8.150 nan 0.000 0.443 52 L N -0.233 120.502 121.223 -0.814 0.000 2.017 52 L HA -0.206 4.138 4.340 0.007 0.000 0.208 52 L C 2.574 179.168 176.870 -0.460 0.000 1.073 52 L CA 2.364 56.759 54.840 -0.742 0.000 0.745 52 L CB -0.333 41.424 42.059 -0.504 0.000 0.894 52 L HN 0.523 nan 8.230 nan 0.000 0.432 53 K N -0.067 120.011 120.400 -0.536 0.000 2.020 53 K HA -0.257 4.067 4.320 0.007 0.000 0.212 53 K C 1.816 178.265 176.600 -0.251 0.000 1.050 53 K CA 2.139 58.178 56.287 -0.413 0.000 0.929 53 K CB -0.242 32.029 32.500 -0.382 0.000 0.714 53 K HN 0.380 nan 8.250 nan 0.000 0.443 54 N N 0.096 118.674 118.700 -0.203 0.000 2.104 54 N HA -0.197 4.547 4.740 0.007 0.000 0.190 54 N C 1.711 177.158 175.510 -0.105 0.000 1.024 54 N CA 1.303 54.279 53.050 -0.124 0.000 0.853 54 N CB -0.642 37.797 38.487 -0.080 0.000 1.008 54 N HN 0.320 nan 8.380 nan 0.000 0.424 55 Y N 1.342 121.515 120.300 -0.211 0.000 2.242 55 Y HA -0.041 4.513 4.550 0.007 0.000 0.291 55 Y C 2.265 178.082 175.900 -0.138 0.000 1.137 55 Y CA 1.282 59.313 58.100 -0.115 0.000 1.181 55 Y CB -0.368 38.077 38.460 -0.026 0.000 0.989 55 Y HN 0.081 nan 8.280 nan 0.000 0.527 56 A N -0.844 121.868 122.820 -0.181 0.000 1.877 56 A HA -0.159 4.166 4.320 0.007 0.000 0.216 56 A C 2.336 179.474 177.584 -0.743 0.000 1.186 56 A CA 1.963 53.723 52.037 -0.461 0.000 0.620 56 A CB -1.299 17.486 19.000 -0.359 0.000 0.822 56 A HN 0.287 nan 8.150 nan 0.000 0.443 57 V N 0.420 120.091 119.914 -0.405 0.000 2.332 57 V HA -0.239 3.886 4.120 0.007 0.000 0.248 57 V C 2.579 178.559 176.094 -0.190 0.000 1.055 57 V CA 2.203 64.368 62.300 -0.225 0.000 1.038 57 V CB -0.719 31.038 31.823 -0.110 0.000 0.651 57 V HN 0.534 nan 8.190 nan 0.000 0.450 58 E N -0.385 119.673 120.200 -0.237 0.000 2.072 58 E HA -0.235 4.119 4.350 0.007 0.000 0.191 58 E C 2.147 178.618 176.600 -0.215 0.000 0.985 58 E CA 1.628 57.901 56.400 -0.211 0.000 0.801 58 E CB -0.427 29.111 29.700 -0.269 0.000 0.750 58 E HN 0.812 nan 8.360 nan 0.000 0.452 59 H N 0.282 119.083 119.070 -0.449 0.000 2.353 59 H HA -0.053 4.507 4.556 0.007 0.000 0.300 59 H C 1.906 177.244 175.328 0.017 0.000 1.090 59 H CA 1.607 57.490 56.048 -0.275 0.000 1.327 59 H CB -0.522 29.068 29.762 -0.288 0.000 1.383 59 H HN 0.109 nan 8.280 nan 0.000 0.508 60 F N -0.375 119.398 119.950 -0.296 0.000 2.171 60 F HA -0.101 4.430 4.527 0.007 0.000 0.300 60 F C 2.768 178.440 175.800 -0.213 0.000 1.090 60 F CA 0.308 58.048 58.000 -0.434 0.000 1.293 60 F CB -0.310 38.457 39.000 -0.389 0.000 1.013 60 F HN 0.380 nan 8.300 nan 0.000 0.486 61 G N -0.754 108.073 108.800 0.044 0.000 2.402 61 G HA2 -0.327 3.638 3.960 0.007 0.000 0.216 61 G HA3 -0.327 3.638 3.960 0.007 0.000 0.216 61 G C 1.344 176.203 174.900 -0.068 0.000 1.162 61 G CA 0.584 45.687 45.100 0.004 0.000 0.777 61 G HN 0.365 nan 8.290 nan 0.000 0.539 62 Y N 1.398 121.582 120.300 -0.195 0.000 2.145 62 Y HA -0.114 4.440 4.550 0.007 0.000 0.286 62 Y C 2.790 178.491 175.900 -0.331 0.000 1.145 62 Y CA 2.267 60.241 58.100 -0.211 0.000 1.148 62 Y CB -0.113 38.246 38.460 -0.169 0.000 0.981 62 Y HN 0.336 nan 8.280 nan 0.000 0.507 63 E N -0.120 119.835 120.200 -0.408 0.000 2.051 63 E HA -0.233 4.122 4.350 0.007 0.000 0.192 63 E C 2.055 177.841 176.600 -1.357 0.000 0.991 63 E CA 1.547 57.440 56.400 -0.846 0.000 0.799 63 E CB -0.180 29.130 29.700 -0.650 0.000 0.748 63 E HN 0.625 nan 8.360 nan 0.000 0.449 64 E N 0.486 120.192 120.200 -0.824 0.000 2.153 64 E HA -0.182 4.173 4.350 0.007 0.000 0.194 64 E C 2.102 178.509 176.600 -0.323 0.000 0.988 64 E CA 0.754 56.835 56.400 -0.533 0.000 0.811 64 E CB 0.004 29.658 29.700 -0.077 0.000 0.746 64 E HN 0.137 nan 8.360 nan 0.000 0.466 65 R N 0.326 120.630 120.500 -0.327 0.000 2.081 65 R HA -0.094 4.251 4.340 0.007 0.000 0.235 65 R C 2.405 178.581 176.300 -0.207 0.000 1.131 65 R CA 1.013 56.979 56.100 -0.223 0.000 0.960 65 R CB -0.291 29.863 30.300 -0.244 0.000 0.856 65 R HN 0.163 nan 8.270 nan 0.000 0.436 66 L N -0.311 120.702 121.223 -0.350 0.000 2.046 66 L HA -0.149 4.196 4.340 0.007 0.000 0.208 66 L C 2.249 179.208 176.870 0.148 0.000 1.077 66 L CA 1.396 56.157 54.840 -0.132 0.000 0.747 66 L CB -0.466 41.389 42.059 -0.341 0.000 0.896 66 L HN 0.205 nan 8.230 nan 0.000 0.432 67 F N -0.024 119.890 119.950 -0.060 0.000 2.095 67 F HA -0.279 4.252 4.527 0.007 0.000 0.298 67 F C 2.703 178.550 175.800 0.079 0.000 1.104 67 F CA 0.469 58.496 58.000 0.045 0.000 1.232 67 F CB -0.390 38.629 39.000 0.033 0.000 0.987 67 F HN 0.109 nan 8.300 nan 0.000 0.475 68 A N 0.320 123.262 122.820 0.203 0.000 1.873 68 A HA -0.188 4.136 4.320 0.007 0.000 0.215 68 A C 1.737 179.334 177.584 0.021 0.000 1.186 68 A CA 1.941 54.033 52.037 0.093 0.000 0.616 68 A CB -0.797 18.224 19.000 0.034 0.000 0.823 68 A HN 0.236 nan 8.150 nan 0.000 0.442 69 D N -1.299 119.072 120.400 -0.049 0.000 2.149 69 D HA -0.142 4.502 4.640 0.007 0.000 0.198 69 D C 0.769 176.784 176.300 -0.475 0.000 0.990 69 D CA 1.438 55.264 54.000 -0.290 0.000 0.839 69 D CB -0.279 40.281 40.800 -0.400 0.000 0.948 69 D HN 0.668 nan 8.370 nan 0.000 0.460 70 Y N -0.789 119.580 120.300 0.116 0.000 2.584 70 Y HA 0.518 5.073 4.550 0.007 0.000 0.254 70 Y C 0.837 176.914 175.900 0.295 0.000 1.177 70 Y CA -0.134 58.074 58.100 0.180 0.000 1.216 70 Y CB 0.177 38.749 38.460 0.186 0.000 1.172 70 Y HN -0.099 nan 8.280 nan 0.000 0.529 71 A N -0.040 122.947 122.820 0.279 0.000 2.687 71 A HA -0.340 3.985 4.320 0.007 0.000 0.299 71 A C -0.124 177.559 177.584 0.165 0.000 1.497 71 A CA 0.345 52.504 52.037 0.203 0.000 0.751 71 A CB -2.774 16.323 19.000 0.160 0.000 1.048 71 A HN 0.490 nan 8.150 nan 0.000 0.464 72 Y N 0.202 120.494 120.300 -0.015 0.000 2.650 72 Y HA 0.336 4.890 4.550 0.007 0.000 0.331 72 Y C -0.974 174.675 175.900 -0.419 0.000 1.165 72 Y CA -0.809 57.020 58.100 -0.452 0.000 1.473 72 Y CB 0.409 38.642 38.460 -0.378 0.000 1.224 72 Y HN 0.277 nan 8.280 nan 0.000 0.533 73 P HA -0.186 nan 4.420 nan 0.000 0.217 73 P C 0.438 177.295 177.300 -0.739 0.000 1.148 73 P CA 1.706 64.409 63.100 -0.662 0.000 0.828 73 P CB 0.368 31.748 31.700 -0.534 0.000 0.783 74 E N -1.427 117.984 120.200 -1.314 0.000 2.394 74 E HA 0.233 4.588 4.350 0.007 0.000 0.191 74 E C 1.561 177.835 176.600 -0.544 0.000 1.044 74 E CA -0.145 55.765 56.400 -0.816 0.000 0.939 74 E CB -0.372 28.936 29.700 -0.654 0.000 1.089 74 E HN 0.126 nan 8.360 nan 0.000 0.456 75 A N 0.521 123.045 122.820 -0.493 0.000 1.908 75 A HA -0.194 4.130 4.320 0.007 0.000 0.218 75 A C 2.309 179.886 177.584 -0.011 0.000 1.181 75 A CA 2.024 53.951 52.037 -0.183 0.000 0.627 75 A CB -0.615 18.387 19.000 0.004 0.000 0.818 75 A HN 0.226 nan 8.150 nan 0.000 0.445 76 T N -0.363 114.160 114.554 -0.052 0.000 2.674 76 T HA -0.159 4.196 4.350 0.007 0.000 0.265 76 T C 2.083 176.787 174.700 0.007 0.000 1.039 76 T CA 1.656 63.751 62.100 -0.008 0.000 1.150 76 T CB -0.251 68.597 68.868 -0.034 0.000 0.864 76 T HN 0.530 nan 8.240 nan 0.000 0.427 77 R N -0.260 120.224 120.500 -0.027 0.000 2.081 77 R HA -0.074 4.270 4.340 0.007 0.000 0.235 77 R C 2.404 178.719 176.300 0.027 0.000 1.131 77 R CA 1.520 57.612 56.100 -0.014 0.000 0.960 77 R CB -0.411 29.858 30.300 -0.051 0.000 0.856 77 R HN 0.577 nan 8.270 nan 0.000 0.436 78 H N 0.700 119.735 119.070 -0.060 0.000 2.357 78 H HA -0.087 4.474 4.556 0.008 0.000 0.301 78 H C 2.211 177.440 175.328 -0.165 0.000 1.082 78 H CA 1.700 57.712 56.048 -0.061 0.000 1.342 78 H CB 0.249 30.004 29.762 -0.013 0.000 1.389 78 H HN 0.007 nan 8.280 nan 0.000 0.511 79 K N 0.598 121.089 120.400 0.151 0.000 2.057 79 K HA -0.205 4.119 4.320 0.007 0.000 0.207 79 K C 2.196 178.853 176.600 0.093 0.000 1.049 79 K CA 1.725 58.087 56.287 0.125 0.000 0.931 79 K CB -0.026 32.572 32.500 0.164 0.000 0.714 79 K HN 0.403 nan 8.250 nan 0.000 0.440 80 E N 0.637 120.879 120.200 0.070 0.000 2.077 80 E HA -0.191 4.163 4.350 0.007 0.000 0.193 80 E C 1.981 178.627 176.600 0.076 0.000 0.989 80 E CA 1.204 57.642 56.400 0.063 0.000 0.800 80 E CB -0.067 29.660 29.700 0.044 0.000 0.746 80 E HN 0.378 nan 8.360 nan 0.000 0.452 81 I N 0.297 120.908 120.570 0.068 0.000 2.226 81 I HA -0.298 3.876 4.170 0.007 0.000 0.245 81 I C 2.244 178.468 176.117 0.179 0.000 1.100 81 I CA 1.462 62.842 61.300 0.133 0.000 1.374 81 I CB -0.421 37.636 38.000 0.094 0.000 1.057 81 I HN 0.272 nan 8.210 nan 0.000 0.413 82 H N 0.084 119.128 119.070 -0.042 0.000 2.321 82 H HA -0.095 4.465 4.556 0.007 0.000 0.300 82 H C 2.397 177.642 175.328 -0.139 0.000 1.087 82 H CA 0.615 56.401 56.048 -0.437 0.000 1.319 82 H CB 0.109 29.544 29.762 -0.545 0.000 1.379 82 H HN 0.133 nan 8.280 nan 0.000 0.501 83 R N 0.974 121.551 120.500 0.128 0.000 2.091 83 R HA -0.087 4.258 4.340 0.007 0.000 0.238 83 R C 2.296 178.625 176.300 0.049 0.000 1.136 83 R CA 0.963 57.123 56.100 0.099 0.000 0.959 83 R CB -0.495 29.855 30.300 0.083 0.000 0.856 83 R HN 0.423 nan 8.270 nan 0.000 0.437 84 R N -0.650 119.882 120.500 0.054 0.000 2.096 84 R HA -0.099 4.245 4.340 0.007 0.000 0.235 84 R C 2.136 178.407 176.300 -0.049 0.000 1.127 84 R CA 1.211 57.322 56.100 0.017 0.000 0.968 84 R CB -0.362 29.977 30.300 0.066 0.000 0.861 84 R HN 0.124 nan 8.270 nan 0.000 0.440 85 F N 0.872 120.671 119.950 -0.251 0.000 2.186 85 F HA -0.125 4.406 4.527 0.006 0.000 0.299 85 F C 1.936 177.546 175.800 -0.315 0.000 1.090 85 F CA 0.914 58.590 58.000 -0.540 0.000 1.307 85 F CB -0.204 38.139 39.000 -1.095 0.000 1.019 85 F HN -0.289 nan 8.300 nan 0.000 0.489 86 V N 0.554 120.379 119.914 -0.149 0.000 2.392 86 V HA -0.306 3.818 4.120 0.007 0.000 0.249 86 V C 2.224 178.165 176.094 -0.254 0.000 1.059 86 V CA 2.276 64.475 62.300 -0.169 0.000 1.051 86 V CB -0.725 31.117 31.823 0.032 0.000 0.658 86 V HN 0.345 nan 8.190 nan 0.000 0.455 87 E N -0.094 119.980 120.200 -0.211 0.000 2.051 87 E HA -0.202 4.152 4.350 0.007 0.000 0.192 87 E C 2.296 178.694 176.600 -0.336 0.000 0.991 87 E CA 1.863 58.139 56.400 -0.205 0.000 0.799 87 E CB -0.377 29.234 29.700 -0.149 0.000 0.748 87 E HN 0.580 nan 8.360 nan 0.000 0.449 88 T N 0.966 115.215 114.554 -0.508 0.000 2.720 88 T HA -0.140 4.214 4.350 0.007 0.000 0.268 88 T C 2.115 176.244 174.700 -0.951 0.000 1.037 88 T CA 1.134 62.737 62.100 -0.829 0.000 1.144 88 T CB -0.246 68.019 68.868 -1.006 0.000 0.864 88 T HN -0.024 nan 8.240 nan 0.000 0.444 89 V N 1.462 120.913 119.914 -0.771 0.000 2.407 89 V HA -0.109 4.015 4.120 0.007 0.000 0.248 89 V C 2.447 178.548 176.094 0.012 0.000 1.055 89 V CA 1.415 63.551 62.300 -0.273 0.000 1.049 89 V CB -0.652 30.922 31.823 -0.416 0.000 0.662 89 V HN 0.455 nan 8.190 nan 0.000 0.455 90 L N -0.082 121.070 121.223 -0.118 0.000 2.141 90 L HA -0.180 4.165 4.340 0.007 0.000 0.209 90 L C 2.552 179.406 176.870 -0.026 0.000 1.094 90 L CA 1.792 56.614 54.840 -0.029 0.000 0.763 90 L CB -0.596 41.424 42.059 -0.066 0.000 0.908 90 L HN 0.351 nan 8.230 nan 0.000 0.437 91 K N -0.328 119.996 120.400 -0.127 0.000 2.057 91 K HA -0.199 4.125 4.320 0.007 0.000 0.206 91 K C 2.118 178.721 176.600 0.005 0.000 1.050 91 K CA 1.262 57.482 56.287 -0.112 0.000 0.935 91 K CB -0.150 32.212 32.500 -0.230 0.000 0.715 91 K HN 0.197 nan 8.250 nan 0.000 0.439 92 W N 2.121 123.386 121.300 -0.058 0.000 2.363 92 W HA -0.117 4.546 4.660 0.005 0.000 0.296 92 W C 2.019 178.351 176.519 -0.312 0.000 1.212 92 W CA 1.136 58.393 57.345 -0.146 0.000 1.260 92 W CB -0.803 28.615 29.460 -0.069 0.000 1.131 92 W HN 0.401 nan 8.180 nan 0.000 0.530 93 E N 0.797 121.050 120.200 0.088 0.000 2.085 93 E HA -0.235 4.120 4.350 0.007 0.000 0.194 93 E C 1.955 178.529 176.600 -0.044 0.000 0.994 93 E CA 1.820 58.226 56.400 0.011 0.000 0.801 93 E CB -0.074 29.780 29.700 0.256 0.000 0.743 93 E HN 0.182 nan 8.360 nan 0.000 0.453 94 K N -0.038 120.360 120.400 -0.003 0.000 2.097 94 K HA -0.149 4.175 4.320 0.007 0.000 0.205 94 K C 2.388 178.971 176.600 -0.028 0.000 1.050 94 K CA 1.454 57.734 56.287 -0.012 0.000 0.938 94 K CB -0.070 32.428 32.500 -0.004 0.000 0.718 94 K HN 0.245 nan 8.250 nan 0.000 0.442 95 Q N 0.383 120.168 119.800 -0.024 0.000 2.119 95 Q HA -0.122 4.223 4.340 0.007 0.000 0.201 95 Q C 1.994 177.944 176.000 -0.083 0.000 0.972 95 Q CA 0.983 56.769 55.803 -0.028 0.000 0.847 95 Q CB -0.034 28.718 28.738 0.024 0.000 0.903 95 Q HN 0.145 nan 8.270 nan 0.000 0.433 96 L N 0.223 121.348 121.223 -0.164 0.000 2.156 96 L HA -0.089 4.255 4.340 0.007 0.000 0.208 96 L C 2.270 179.073 176.870 -0.111 0.000 1.095 96 L CA 1.476 56.199 54.840 -0.195 0.000 0.770 96 L CB -0.707 41.129 42.059 -0.371 0.000 0.914 96 L HN 0.134 nan 8.230 nan 0.000 0.439 97 A N -0.783 121.987 122.820 -0.083 0.000 1.972 97 A HA -0.070 4.254 4.320 0.007 0.000 0.219 97 A C 2.310 179.874 177.584 -0.033 0.000 1.169 97 A CA 1.709 53.721 52.037 -0.042 0.000 0.635 97 A CB -0.625 18.361 19.000 -0.023 0.000 0.810 97 A HN 0.364 nan 8.150 nan 0.000 0.446 98 A N -1.229 121.570 122.820 -0.035 0.000 2.220 98 A HA 0.520 4.845 4.320 0.007 0.000 0.211 98 A C 1.381 178.948 177.584 -0.028 0.000 1.176 98 A CA 0.887 52.909 52.037 -0.025 0.000 0.834 98 A CB -0.419 18.570 19.000 -0.018 0.000 0.868 98 A HN 0.665 nan 8.150 nan 0.000 0.488 99 G N -0.262 108.514 108.800 -0.041 0.000 2.702 99 G HA2 0.509 4.473 3.960 0.007 0.000 0.254 99 G HA3 0.509 4.473 3.960 0.007 0.000 0.254 99 G C -0.710 174.165 174.900 -0.042 0.000 1.380 99 G CA 0.243 45.318 45.100 -0.041 0.000 1.042 99 G HN 0.355 nan 8.290 nan 0.000 0.557 100 D N -2.194 118.181 120.400 -0.042 0.000 2.758 100 D HA 0.400 5.044 4.640 0.007 0.000 0.279 100 D C -2.284 173.988 176.300 -0.047 0.000 1.111 100 D CA -1.558 52.419 54.000 -0.039 0.000 1.109 100 D CB 0.659 41.441 40.800 -0.029 0.000 1.428 100 D HN 0.060 nan 8.370 nan 0.000 0.586 101 P HA -0.110 nan 4.420 nan 0.000 0.218 101 P C 0.839 178.113 177.300 -0.044 0.000 1.146 101 P CA 1.427 64.498 63.100 -0.047 0.000 0.813 101 P CB 0.207 31.878 31.700 -0.047 0.000 0.778 102 E N -0.860 119.319 120.200 -0.036 0.000 2.106 102 E HA -0.104 4.251 4.350 0.007 0.000 0.192 102 E C 1.847 178.426 176.600 -0.036 0.000 0.984 102 E CA 0.900 57.283 56.400 -0.027 0.000 0.806 102 E CB -0.401 29.288 29.700 -0.019 0.000 0.750 102 E HN 0.087 nan 8.360 nan 0.000 0.458 103 V N 0.746 120.631 119.914 -0.049 0.000 2.515 103 V HA -0.195 3.929 4.120 0.007 0.000 0.250 103 V C 2.261 178.292 176.094 -0.106 0.000 1.058 103 V CA 1.056 63.316 62.300 -0.067 0.000 1.064 103 V CB -0.156 31.625 31.823 -0.070 0.000 0.675 103 V HN 0.129 nan 8.190 nan 0.000 0.461 104 V N -0.566 119.288 119.914 -0.101 0.000 2.343 104 V HA -0.280 3.845 4.120 0.007 0.000 0.247 104 V C 2.522 178.569 176.094 -0.078 0.000 1.051 104 V CA 1.824 64.056 62.300 -0.113 0.000 1.036 104 V CB -0.598 31.182 31.823 -0.072 0.000 0.654 104 V HN 0.401 nan 8.190 nan 0.000 0.451 105 M N -0.230 119.349 119.600 -0.035 0.000 2.117 105 M HA -0.139 4.346 4.480 0.007 0.000 0.262 105 M C 2.300 178.589 176.300 -0.019 0.000 1.065 105 M CA 1.952 57.259 55.300 0.012 0.000 1.114 105 M CB -1.754 30.865 32.600 0.032 0.000 1.361 105 M HN 0.385 nan 8.290 nan 0.000 0.408 106 T N 0.456 114.985 114.554 -0.043 0.000 2.788 106 T HA -0.112 4.243 4.350 0.007 0.000 0.268 106 T C 1.813 176.449 174.700 -0.107 0.000 1.044 106 T CA 1.912 63.985 62.100 -0.045 0.000 1.139 106 T CB -0.333 68.517 68.868 -0.030 0.000 0.867 106 T HN 0.410 nan 8.240 nan 0.000 0.454 107 T N 2.330 116.756 114.554 -0.213 0.000 2.821 107 T HA 0.076 4.431 4.350 0.007 0.000 0.267 107 T C 1.940 176.376 174.700 -0.440 0.000 1.046 107 T CA 0.685 62.493 62.100 -0.486 0.000 1.139 107 T CB -0.409 68.080 68.868 -0.632 0.000 0.871 107 T HN 0.266 nan 8.240 nan 0.000 0.454 108 L N 0.622 121.723 121.223 -0.203 0.000 2.127 108 L HA -0.122 4.223 4.340 0.007 0.000 0.211 108 L C 2.827 179.665 176.870 -0.053 0.000 1.089 108 L CA 1.202 55.988 54.840 -0.090 0.000 0.757 108 L CB -0.464 41.605 42.059 0.016 0.000 0.899 108 L HN 0.196 nan 8.230 nan 0.000 0.434 109 R N 0.152 120.626 120.500 -0.044 0.000 2.080 109 R HA -0.169 4.176 4.340 0.007 0.000 0.236 109 R C 2.206 178.547 176.300 0.068 0.000 1.137 109 R CA 1.768 57.877 56.100 0.015 0.000 0.943 109 R CB -0.486 29.829 30.300 0.025 0.000 0.846 109 R HN 0.389 nan 8.270 nan 0.000 0.431 110 G N 0.630 109.472 108.800 0.069 0.000 2.430 110 G HA2 -0.192 3.772 3.960 0.007 0.000 0.216 110 G HA3 -0.192 3.772 3.960 0.007 0.000 0.216 110 G C 1.277 176.400 174.900 0.372 0.000 1.146 110 G CA 0.282 45.552 45.100 0.283 0.000 0.793 110 G HN 0.276 nan 8.290 nan 0.000 0.537 111 L N 0.957 122.204 121.223 0.040 0.000 1.994 111 L HA 0.001 4.346 4.340 0.007 0.000 0.208 111 L C 2.910 179.973 176.870 0.321 0.000 1.071 111 L CA 1.521 56.498 54.840 0.229 0.000 0.745 111 L CB -0.594 41.462 42.059 -0.005 0.000 0.892 111 L HN 0.074 nan 8.230 nan 0.000 0.431 112 V N -0.135 119.884 119.914 0.176 0.000 2.343 112 V HA -0.292 3.832 4.120 0.007 0.000 0.247 112 V C 2.333 178.513 176.094 0.144 0.000 1.051 112 V CA 1.914 64.298 62.300 0.139 0.000 1.036 112 V CB -0.828 31.032 31.823 0.062 0.000 0.654 112 V HN 0.571 nan 8.190 nan 0.000 0.451 113 D N -1.259 119.239 120.400 0.163 0.000 2.123 113 D HA -0.270 4.374 4.640 0.007 0.000 0.196 113 D C 1.898 178.291 176.300 0.155 0.000 0.992 113 D CA 1.778 55.860 54.000 0.138 0.000 0.833 113 D CB -0.215 40.680 40.800 0.159 0.000 0.954 113 D HN 0.543 nan 8.370 nan 0.000 0.455 114 W N 0.146 121.519 121.300 0.121 0.000 2.379 114 W HA -0.076 4.588 4.660 0.005 0.000 0.307 114 W C 2.061 178.545 176.519 -0.058 0.000 1.200 114 W CA 1.025 58.395 57.345 0.043 0.000 1.297 114 W CB -0.572 28.937 29.460 0.082 0.000 1.140 114 W HN 0.124 nan 8.180 nan 0.000 0.507 115 L N 0.359 121.761 121.223 0.298 0.000 1.994 115 L HA -0.179 4.165 4.340 0.007 0.000 0.208 115 L C 2.239 179.079 176.870 -0.049 0.000 1.071 115 L CA 2.201 57.144 54.840 0.171 0.000 0.745 115 L CB -1.411 40.817 42.059 0.282 0.000 0.892 115 L HN -0.039 nan 8.230 nan 0.000 0.431 116 V N 0.350 120.243 119.914 -0.036 0.000 2.332 116 V HA -0.318 3.806 4.120 0.007 0.000 0.248 116 V C 2.440 178.426 176.094 -0.179 0.000 1.055 116 V CA 2.057 64.291 62.300 -0.109 0.000 1.038 116 V CB -1.088 30.686 31.823 -0.082 0.000 0.651 116 V HN 0.668 nan 8.190 nan 0.000 0.450 117 N N -0.237 118.345 118.700 -0.196 0.000 2.120 117 N HA -0.228 4.516 4.740 0.007 0.000 0.188 117 N C 1.875 177.180 175.510 -0.342 0.000 1.024 117 N CA 1.798 54.702 53.050 -0.244 0.000 0.852 117 N CB -0.266 38.084 38.487 -0.228 0.000 1.003 117 N HN 0.653 nan 8.380 nan 0.000 0.424 118 H N -0.150 118.548 119.070 -0.620 0.000 2.321 118 H HA 0.064 4.624 4.556 0.007 0.000 0.300 118 H C 1.892 177.008 175.328 -0.353 0.000 1.087 118 H CA 1.941 57.580 56.048 -0.682 0.000 1.319 118 H CB -0.224 28.802 29.762 -1.227 0.000 1.379 118 H HN 0.269 nan 8.280 nan 0.000 0.501 119 I N -0.343 120.046 120.570 -0.301 0.000 2.179 119 I HA -0.288 3.886 4.170 0.007 0.000 0.242 119 I C 2.346 178.304 176.117 -0.265 0.000 1.088 119 I CA 1.450 62.565 61.300 -0.308 0.000 1.357 119 I CB -0.217 37.562 38.000 -0.369 0.000 1.051 119 I HN 0.361 nan 8.210 nan 0.000 0.409 120 M N -0.194 119.253 119.600 -0.256 0.000 2.175 120 M HA -0.171 4.313 4.480 0.007 0.000 0.264 120 M C 2.124 178.297 176.300 -0.211 0.000 1.063 120 M CA 1.809 56.979 55.300 -0.217 0.000 1.119 120 M CB -0.150 32.332 32.600 -0.196 0.000 1.377 120 M HN 0.123 nan 8.290 nan 0.000 0.415 121 K N -0.660 119.590 120.400 -0.250 0.000 2.157 121 K HA 0.018 4.342 4.320 0.007 0.000 0.207 121 K C 1.977 178.417 176.600 -0.267 0.000 1.030 121 K CA 0.398 56.547 56.287 -0.229 0.000 0.965 121 K CB 0.075 32.447 32.500 -0.212 0.000 0.877 121 K HN 0.057 nan 8.250 nan 0.000 0.460 122 E N 1.533 121.498 120.200 -0.391 0.000 2.047 122 E HA -0.156 4.199 4.350 0.007 0.000 0.191 122 E C 1.639 178.045 176.600 -0.324 0.000 0.987 122 E CA 1.267 57.406 56.400 -0.434 0.000 0.799 122 E CB -0.240 29.015 29.700 -0.740 0.000 0.752 122 E HN 0.240 nan 8.360 nan 0.000 0.449 123 D N 0.714 120.877 120.400 -0.395 0.000 2.178 123 D HA -0.121 4.523 4.640 0.007 0.000 0.202 123 D C 1.853 177.656 176.300 -0.829 0.000 0.974 123 D CA 0.888 54.647 54.000 -0.402 0.000 0.841 123 D CB -0.088 40.721 40.800 0.015 0.000 0.953 123 D HN -0.015 nan 8.370 nan 0.000 0.478 124 K N 1.443 121.594 120.400 -0.416 0.000 2.209 124 K HA -0.076 4.248 4.320 0.007 0.000 0.204 124 K C 1.635 178.082 176.600 -0.256 0.000 1.048 124 K CA 0.988 57.096 56.287 -0.297 0.000 0.940 124 K CB 0.025 32.420 32.500 -0.175 0.000 0.729 124 K HN -0.002 nan 8.250 nan 0.000 0.451 125 K N -0.516 119.756 120.400 -0.214 0.000 2.280 125 K HA -0.166 4.159 4.320 0.007 0.000 0.202 125 K C 1.487 178.121 176.600 0.056 0.000 1.047 125 K CA 1.486 57.751 56.287 -0.038 0.000 0.942 125 K CB -0.209 32.319 32.500 0.047 0.000 0.739 125 K HN 0.421 nan 8.250 nan 0.000 0.457 126 Y N -0.630 119.648 120.300 -0.035 0.000 2.462 126 Y HA 0.251 4.806 4.550 0.008 0.000 0.261 126 Y C 1.664 177.540 175.900 -0.040 0.000 1.146 126 Y CA -0.597 57.339 58.100 -0.272 0.000 1.283 126 Y CB -0.575 37.396 38.460 -0.815 0.000 1.090 126 Y HN 0.013 nan 8.280 nan 0.000 0.526 127 E N 1.565 121.860 120.200 0.157 0.000 2.023 127 E HA -0.221 4.133 4.350 0.007 0.000 0.196 127 E C 2.374 179.067 176.600 0.156 0.000 1.003 127 E CA 1.728 58.245 56.400 0.195 0.000 0.809 127 E CB -0.240 29.506 29.700 0.075 0.000 0.755 127 E HN 0.482 nan 8.360 nan 0.000 0.449 128 A N 0.316 123.211 122.820 0.125 0.000 1.892 128 A HA -0.242 4.082 4.320 0.007 0.000 0.218 128 A C 2.138 179.798 177.584 0.126 0.000 1.188 128 A CA 1.807 53.907 52.037 0.106 0.000 0.631 128 A CB -1.186 17.872 19.000 0.097 0.000 0.822 128 A HN 0.636 nan 8.150 nan 0.000 0.447 129 Y N 0.432 120.787 120.300 0.091 0.000 2.097 129 Y HA -0.202 4.352 4.550 0.007 0.000 0.282 129 Y C 2.050 177.982 175.900 0.054 0.000 1.152 129 Y CA 2.117 60.282 58.100 0.107 0.000 1.136 129 Y CB -0.303 38.286 38.460 0.216 0.000 0.975 129 Y HN 0.222 nan 8.280 nan 0.000 0.498 130 L N -0.383 120.926 121.223 0.143 0.000 2.093 130 L HA -0.203 4.141 4.340 0.007 0.000 0.208 130 L C 2.633 179.409 176.870 -0.157 0.000 1.085 130 L CA 1.308 56.116 54.840 -0.054 0.000 0.755 130 L CB -0.530 41.529 42.059 -0.002 0.000 0.904 130 L HN 0.172 nan 8.230 nan 0.000 0.435 131 R N 0.232 120.696 120.500 -0.060 0.000 2.083 131 R HA -0.189 4.155 4.340 0.007 0.000 0.237 131 R C 2.164 178.402 176.300 -0.103 0.000 1.137 131 R CA 1.606 57.668 56.100 -0.064 0.000 0.951 131 R CB -0.292 30.002 30.300 -0.010 0.000 0.851 131 R HN 0.434 nan 8.270 nan 0.000 0.434 132 E N -0.026 120.105 120.200 -0.116 0.000 2.160 132 E HA -0.163 4.191 4.350 0.007 0.000 0.195 132 E C 1.576 178.080 176.600 -0.160 0.000 0.991 132 E CA 0.789 57.113 56.400 -0.127 0.000 0.810 132 E CB 0.097 29.713 29.700 -0.140 0.000 0.742 132 E HN 0.131 nan 8.360 nan 0.000 0.466 133 R N -0.425 119.930 120.500 -0.243 0.000 2.319 133 R HA 0.075 4.419 4.340 0.007 0.000 0.204 133 R C 1.049 177.228 176.300 -0.201 0.000 0.954 133 R CA 0.665 56.635 56.100 -0.218 0.000 1.066 133 R CB 0.154 30.282 30.300 -0.286 0.000 0.991 133 R HN 0.304 nan 8.270 nan 0.000 0.486 134 G N 0.278 108.972 108.800 -0.176 0.000 2.132 134 G HA2 -0.244 3.721 3.960 0.007 0.000 0.234 134 G HA3 -0.244 3.721 3.960 0.007 0.000 0.234 134 G C 0.018 174.808 174.900 -0.182 0.000 0.989 134 G CA 0.166 45.190 45.100 -0.128 0.000 0.676 134 G HN 0.146 nan 8.290 nan 0.000 0.522 135 V N 0.674 120.422 119.914 -0.277 0.000 2.713 135 V HA 0.921 5.045 4.120 0.007 0.000 0.307 135 V C 0.632 176.660 176.094 -0.111 0.000 1.052 135 V CA 0.326 62.469 62.300 -0.260 0.000 0.967 135 V CB 1.684 33.246 31.823 -0.435 0.000 1.019 135 V HN 1.350 nan 8.190 nan 0.000 0.459 136 S N 0.000 115.670 115.700 -0.049 0.000 2.498 136 S HA 0.000 4.474 4.470 0.007 0.000 0.327 136 S CA 0.000 58.204 58.200 0.007 0.000 1.107 136 S CB 0.000 63.202 63.200 0.004 0.000 0.593 136 S HN 0.000 nan 8.310 nan 0.000 0.517